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NCID-ZINC01723652

 MMsINC code: MMs02347871
Type: Neutral
Formula: C19H24N4S2
SMILES:   S=C(Nc1ccccc1)NCCCCCNC(=S)Nc1ccccc1
InChI:   InChI=1/C19H24N4S2/c24-18(22-16-10-4-1-5-11-16)20-14-8-3-9-15-21-19(25)23-17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H2,20,22,24)(H2,21,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.561 g/mol  logS: -6.30443  SlogP: 4.1299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155337  Sterimol/B1: 2.96941  Sterimol/B2: 3.08925  Sterimol/B3: 3.30263
  Sterimol/B4: 3.99674  Sterimol/L: 24.5244 
 
 Surface and Volume Properties
  Accessible surface: 701.085  Positive charged surface: 428.304  Negative charged surface: 272.781  Volume: 366.25
  Hydrophobic surface: 517.762  Hydrophilic surface: 183.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.